CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112150_p0_t1 (13293)

Formula C₁₉H₂₉N₄O₃S

MW 393.52

InChIKey LGDTYPISRHBAFN-GVHXSFQUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.3021

PSA 98.85

MR 115.247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.91703

PM7_Total_Energy_ev -4527.17531

PM7_Electronic_Energy_ev -38589.2023

PM7_Dipole_Debye 20.98944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.064

PM7_LUMO_Energy_ev -3.633

PM7_COSMO_Area_square_ang 396.86

PM7_COSMO_Volue_cubic_ang 469.97

PM7_Electron_Affinity_ev 3.633

PM7_Ionization_Energy_ev 11.064

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -7.3485

PM7_Electronigativity_ev 7.3485

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 7.266915926524021

OPENEYE_Name 5-[(1~{S},2~{R})-2-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

SMILES c1cc(cc2c1[nH]c(=O)[nH]2)S(=O)(=O)N3CCCC3CC[NH+]4CCC(CC4)C

Canonical_SMILES C[C@@H]1CC[N@H+](CC1)CC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2

InChI 1/C19H28N4O3S/c1-14-6-10-22(11-7-14)12-8-15-3-2-9-23(15)27(25,26)16-4-5-17-18(13-16)21-19(24)20-17/h4-5,13-15H,2-3,6-12H2,1H3,(H2,20,21,24)/p+1/fC19H29N4O3S/h20-22H/q+1

InChI_3D 1S/C19H28N4O3S/c1-14-6-10-22(11-7-14)12-8-15-3-2-9-23(15)27(25,26)16-4-5-17-18(13-16)21-19(24)20-17/h4-5,13-15H,2-3,6-12H2,1H3,(H2,20,21,24)/p+1/t15-/m1/s1

AuxInfo 1/1/N:17,8,9,2,1,10,11,18,12,13,14,19,3,15,16,6,4,5,7,20,21,23,22,24,25,26,27/E:(6,7)(10,11)(25,26)/F:m/E:m/CRV:27.6/rA:56cCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;;;s8;s10;s11;s10s11;s9;s15;s16;s18;s4s7;s5s7;s12s16;s13s14s19;d7;;;s6s22d25d26;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;-3.317,-2.3456,0;-2.8164,-3.213,0;-2.9423,-8.2466,0;-1.5076,-9.2223,0;-2.6459,-1.6044,0;-2.377,-7.4154,0;-.9423,-8.3911,0;-2.5047,-9.1459,0;-1.8362,-3.0073,0;-2.3302,-10.8871,0;-1.6565,-4.748,0;-1.5538,-5.7427,0;2.6938,.311,0;2.6938,-1.3184,0;-1.7306,-2.0082,0;-1.3741,-7.4835,0;4.2858,-.5035,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-3.7218,-2.6391,0;-3.6509,-1.9734,0;-2.6627,-3.6888,0;-3.2733,-3.416,0;-3.3473,-8.5397,0;-3.3009,-7.8983,0;-1.0518,-9.4279,0;-1.6314,-9.7068,0;-3.0502,-1.3102,0;-2.3965,-1.171,0;-2.8334,-7.2112,0;-2.2561,-6.9303,0;-.5356,-8.1004,0;-.5847,-8.7405,0;-2.9857,-9.2823,0;-1.3362,-3.0079,0;-2.8277,-10.937,0;-1.8327,-10.8372,0;-2.2803,-11.3846,0;-1.1591,-4.6967,0;-2.1539,-4.7993,0;-1.0565,-5.6914,0;-2.0512,-5.7941,0;2.8483,.7865,0;2.8483,-1.7939,0;-.8927,-7.3484,0;

Duplicates CHEMBL112150_p0_t1;CHEMBL112150_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112150_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112150_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112150_p0_t1.sdf

Formula	C₁₉H₂₉N₄O₃S
MW	393.52
InChIKey	LGDTYPISRHBAFN-GVHXSFQUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.3021
PSA	98.85
MR	115.247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.91703
PM7_Total_Energy_ev	-4527.17531
PM7_Electronic_Energy_ev	-38589.2023
PM7_Dipole_Debye	20.98944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.064
PM7_LUMO_Energy_ev	-3.633
PM7_COSMO_Area_square_ang	396.86
PM7_COSMO_Volue_cubic_ang	469.97
PM7_Electron_Affinity_ev	3.633
PM7_Ionization_Energy_ev	11.064
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-7.3485
PM7_Electronigativity_ev	7.3485
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	7.266915926524021
OPENEYE_Name	5-[(1~{S},2~{R})-2-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILES	c1cc(cc2c1[nH]c(=O)[nH]2)S(=O)(=O)N3CCCC3CC[NH+]4CCC(CC4)C
Canonical_SMILES	C[C@@H]1CC[N@H+](CC1)CC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
InChI	1/C19H28N4O3S/c1-14-6-10-22(11-7-14)12-8-15-3-2-9-23(15)27(25,26)16-4-5-17-18(13-16)21-19(24)20-17/h4-5,13-15H,2-3,6-12H2,1H3,(H2,20,21,24)/p+1/fC19H29N4O3S/h20-22H/q+1
InChI_3D	1S/C19H28N4O3S/c1-14-6-10-22(11-7-14)12-8-15-3-2-9-23(15)27(25,26)16-4-5-17-18(13-16)21-19(24)20-17/h4-5,13-15H,2-3,6-12H2,1H3,(H2,20,21,24)/p+1/t15-/m1/s1
AuxInfo	1/1/N:17,8,9,2,1,10,11,18,12,13,14,19,3,15,16,6,4,5,7,20,21,23,22,24,25,26,27/E:(6,7)(10,11)(25,26)/F:m/E:m/CRV:27.6/rA:56cCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;;;s8;s10;s11;s10s11;s9;s15;s16;s18;s4s7;s5s7;s12s16;s13s14s19;d7;;;s6s22d25d26;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;-3.317,-2.3456,0;-2.8164,-3.213,0;-2.9423,-8.2466,0;-1.5076,-9.2223,0;-2.6459,-1.6044,0;-2.377,-7.4154,0;-.9423,-8.3911,0;-2.5047,-9.1459,0;-1.8362,-3.0073,0;-2.3302,-10.8871,0;-1.6565,-4.748,0;-1.5538,-5.7427,0;2.6938,.311,0;2.6938,-1.3184,0;-1.7306,-2.0082,0;-1.3741,-7.4835,0;4.2858,-.5035,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-3.7218,-2.6391,0;-3.6509,-1.9734,0;-2.6627,-3.6888,0;-3.2733,-3.416,0;-3.3473,-8.5397,0;-3.3009,-7.8983,0;-1.0518,-9.4279,0;-1.6314,-9.7068,0;-3.0502,-1.3102,0;-2.3965,-1.171,0;-2.8334,-7.2112,0;-2.2561,-6.9303,0;-.5356,-8.1004,0;-.5847,-8.7405,0;-2.9857,-9.2823,0;-1.3362,-3.0079,0;-2.8277,-10.937,0;-1.8327,-10.8372,0;-2.2803,-11.3846,0;-1.1591,-4.6967,0;-2.1539,-4.7993,0;-1.0565,-5.6914,0;-2.0512,-5.7941,0;2.8483,.7865,0;2.8483,-1.7939,0;-.8927,-7.3484,0;
Duplicates	CHEMBL112150_p0_t1;CHEMBL112150_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112150_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112150_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112150_p0_t1.sdf